PubChemLite - Pf-3845 (C24H23F3N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=CN=CC=C4

InChI

InChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,14-17H,8-9,11-13H2,(H,30,32)

InChIKey

NBOJHRYUGLRASX-UHFFFAOYSA-N

Compound name

N-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	457.18458	209.5
[M+Na]+	479.16652	213.3
[M-H]-	455.17002	212.8
[M+NH4]+	474.21112	212.1
[M+K]+	495.14046	205.8
[M+H-H2O]+	439.17456	193.1
[M+HCOO]-	501.17550	219.9
[M+CH3COO]-	515.19115	231.8
[M+Na-2H]-	477.15197	210.6
[M]+	456.17675	201.7
[M]-	456.17785	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.18458

209.5

[M+Na]+

479.16652

213.3

[M-H]-

455.17002

212.8

[M+NH4]+

474.21112

212.1

[M+K]+

495.14046

205.8

[M+H-H2O]+

439.17456

193.1

[M+HCOO]-

501.17550

219.9

[M+CH3COO]-

515.19115

231.8

[M+Na-2H]-

477.15197

210.6

[M]+

456.17675

201.7

[M]-

456.17785

201.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pf-3845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe